A collaborative roadmap on electronic structure (ES) methods and software, involving 51 leading scientists, outlines advancements and challenges in simulations for chemistry and materials science. The document highlights foundational methods like density functional theory (DFT) and Green’s function approaches, alongside cutting-edge techniques such as machine learning-enhanced density functionals and multicomponent simulations. It emphasizes the integration of modular software engineering, high-performance computing (HPC), and emerging technologies like GPUs and quantum computing to address complex scientific challenges. The roadmap underscores the importance of collaboration, reproducibility, and training for fostering innovation in ES methods to explore atomic-scale phenomena with precision, paving the way for transformative scientific discoveries.
For more details, please continue reading the full article under the following link:
https://iopscience.iop.org/article/10.1088/2516-1075/ad48ec
In general, if you enjoy reading this kind of scientific news articles, I would also be keen to connect with fellow researchers based on common research interests, including the possibility to discuss about any potential interest in the Materials Square cloud-based online platform ( www.matsq.com ), designed for streamlining the execution of materials and molecular atomistic simulations!
Best regards,
Dr. Gabriele Mogni
Technical Consultant and EU Representative
Virtual Lab Inc., the parent company of the Materials Square platform
Website: Home | Virtual Lab Inc.
Email: gabriele@simulation.re.kr
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